ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Add DOI badge and automated release #404

Closed ElliottKasoar closed 1 week ago

ElliottKasoar commented 2 months ago

As discussed with @alinelena and @ilyes319, adds release workflow to automate releasing on tagged commits.

Tested on my fork: https://github.com/ElliottKasoar/mace/releases

Once set up, each release would then be preserved via zenodo (see GitHub / Zenodo instructions).

An admin of the repository can reserve a DOI, so we can update the placeholders in the README before the next release, which should then immediately link correctly.

It would also be relatively straightforward to extend this workflow e.g. to use different build systems, or release to PyPI etc.

(Note: this also bumps versions in other GitHub Actions, but this can be separated/removed if preferable)